5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine

C23H31ClN2O3S — CID 170358829

IUPAC5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
SMILESCc1cnc(C2CCC(N3CC(CS(C)=O)OCC3Cc3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C23H31ClN2O3S/c1-16-12-25-23(29-16)18-5-9-20(10-6-18)26-13-22(15-30(2)27)28-14-21(26)11-17-3-7-19(24)8-4-17/h3-4,7-8,12,18,20-22H,5-6,9-11,13-15H2,1-2H3
InChIKeyXSZFCSHSUWEDBE-UHFFFAOYSA-N
MW451.03 g/mol
LogP4.35
Rot. Bonds6

About 5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine

5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine (PubChem CID 170358829) has the molecular formula C23H31ClN2O3S and a molecular weight of 451.03 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
PubChem CID170358829
Molecular FormulaC23H31ClN2O3S
Molecular Weight451.03 g/mol
Exact Mass450.17
IUPAC Name5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
SMILESCc1cnc(C2CCC(N3CC(CS(C)=O)OCC3Cc3ccc(Cl)cc3)CC2)o1
InChIInChI=1S/C23H31ClN2O3S/c1-16-12-25-23(29-16)18-5-9-20(10-6-18)26-13-22(15-30(2)27)28-14-21(26)11-17-3-7-19(24)8-4-17/h3-4,7-8,12,18,20-22H,5-6,9-11,13-15H2,1-2H3
InChIKeyXSZFCSHSUWEDBE-UHFFFAOYSA-N
XLogP4.35
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.03
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-5-[(4-chlorophenyl)methyl]-2-methyl-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]morpholine
CID 170358023
5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethyl-1,2,4-triazol-3-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine
CID 170353863
5-[(4-chlorophenyl)methyl]-N-methyl-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]morpholine-2-carboxamide
CID 170354834
5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)-4-piperidin-4-ylmorpholine;ethane
CID 155577029
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 169321023
3-[4-[(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfinylmethyl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 155765788
2-[4-[2-[(4-chlorophenyl)methyl]-4-(2-ethoxyethyl)piperazin-1-yl]cyclohexyl]-5-methyl-1,3-oxazole
CID 170359044
[5-[(4-chlorophenyl)methyl]-4-piperidin-4-ylmorpholin-2-yl]methanol;ethane
CID 155576987
(2R,5R)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonylmethyl)-4-[4-(2-methyltetrazol-5-yl)cyclohexyl]morpholine
CID 169323684
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320923
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1-ethyl-5-methylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine
CID 169320974
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-2-(methylsulfonylmethyl)morpholine;dihydrochloride
CID 170308623

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine (CID 170358829) is 5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine is Cc1cnc(C2CCC(N3CC(CS(C)=O)OCC3Cc3ccc(Cl)cc3)CC2)o1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine?
The InChIKey is XSZFCSHSUWEDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O3S/c1-16-12-25-23(29-16)18-5-9-20(10-6-18)26-13-22(15-30(2)27)28-14-21(26)11-17-3-7-19(24)8-4-17/h3-4,7-8,12,18,20-22H,5-6,9-11,13-15H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine?
5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine has a molecular weight of 451.03 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]-2-(methylsulfinylmethyl)morpholine is sourced from PubChem (CID 170358829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).